git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@815 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -89,7 +89,7 @@ void FixNVEASphere::initial_integrate()
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int *mask = atom->mask;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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for (int i = 0; i < atom->nlocal; i++)
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (mask[i] & groupbit) {
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dtfm = dtf / mass[type[i]];
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dtfm = dtf / mass[type[i]];
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v[i][0] += dtfm * f[i][0];
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v[i][0] += dtfm * f[i][0];
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@ -128,7 +128,7 @@ void FixNVEASphere::final_integrate()
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for (int i = 0; i < nlocal; i++)
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (mask[i] & groupbit) {
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dtfm = dtf / mass[atom->type[i]];
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dtfm = dtf / mass[type[i]];
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v[i][0] += dtfm * f[i][0];
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v[i][0] += dtfm * f[i][0];
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v[i][1] += dtfm * f[i][1];
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v[i][1] += dtfm * f[i][1];
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v[i][2] += dtfm * f[i][2];
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v[i][2] += dtfm * f[i][2];
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@ -72,7 +72,7 @@ void PairColloid::compute(int eflag, int vflag)
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int i,j,k,numneigh,itype,jtype;
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int i,j,k,numneigh,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz;
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double xtmp,ytmp,ztmp,delx,dely,delz;
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double rsq,r,fforce,forcelj,factor_lj,phi;
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double rsq,r,fforce,forcelj,factor_lj,phi;
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double r2inv,r6inv,c1,c2,aij,s2,s6,fR,dUR,dUA;
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double r2inv,r6inv,c1,c2,fR,dUR,dUA;
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double K[9],h[4],g[4];
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double K[9],h[4],g[4];
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int *neighs;
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int *neighs;
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double **f;
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double **f;
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@ -372,8 +372,7 @@ void PairColloid::write_restart(FILE *fp)
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{
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{
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write_restart_settings(fp);
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write_restart_settings(fp);
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int i,j,flag;
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int i,j;
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double d;
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for (i = 1; i <= atom->ntypes; i++)
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for (i = 1; i <= atom->ntypes; i++)
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for (j = i; j <= atom->ntypes; j++) {
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for (j = i; j <= atom->ntypes; j++) {
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fwrite(&setflag[i][j],sizeof(int),1,fp);
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fwrite(&setflag[i][j],sizeof(int),1,fp);
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@ -397,14 +396,13 @@ void PairColloid::read_restart(FILE *fp)
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allocate();
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allocate();
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int i,j;
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int i,j;
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int me = comm->me;
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double d;
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for (i = 1; i <= atom->ntypes; i++)
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for (i = 1; i <= atom->ntypes; i++)
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for (j = i; j <= atom->ntypes; j++) {
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for (j = i; j <= atom->ntypes; j++) {
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if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
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if (comm->me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
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MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
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MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
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if (setflag[i][j]) {
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if (setflag[i][j]) {
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if (me == 0) {
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if (comm->me == 0) {
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fread(&a12[i][j],sizeof(double),1,fp);
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fread(&a12[i][j],sizeof(double),1,fp);
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fread(&sigma[i][j],sizeof(double),1,fp);
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fread(&sigma[i][j],sizeof(double),1,fp);
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fread(&d1[i][j],sizeof(double),1,fp);
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fread(&d1[i][j],sizeof(double),1,fp);
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@ -455,7 +453,7 @@ void PairColloid::single(int i, int j, int itype, int jtype, double rsq,
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One &one)
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One &one)
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{
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{
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double K[9],h[4],g[4];
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double K[9],h[4],g[4];
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double r,r2inv,r6inv,forcelj,c1,c2,aij,s6,phi,fR,dUR,dUA;
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double r,r2inv,r6inv,forcelj,c1,c2,phi,fR,dUR,dUA;
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switch (form[itype][jtype]) {
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switch (form[itype][jtype]) {
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case SMALL_SMALL:
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case SMALL_SMALL:
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@ -95,7 +95,7 @@ void FixNVEDipole::initial_integrate()
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int *mask = atom->mask;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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double g[3],h[3];
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double g[3];
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// update v,x for all particles
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// update v,x for all particles
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// update omega,mu for all dipoles
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// update omega,mu for all dipoles
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@ -67,7 +67,7 @@ void ComputeCoordAtom::init()
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void ComputeCoordAtom::compute_peratom()
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void ComputeCoordAtom::compute_peratom()
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{
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{
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int j,k,jj,kk,n,numneigh;
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int j,k,n,numneigh;
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double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
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double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
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int *neighs;
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int *neighs;
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@ -180,7 +180,6 @@ void DisplaceAtoms::command(int narg, char **arg)
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int *mask = atom->mask;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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int j;
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for (i = 0; i < nlocal; i++) {
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for (i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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if (mask[i] & groupbit) {
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random->reset(seed,x[i]);
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random->reset(seed,x[i]);
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@ -307,7 +307,6 @@ void DisplaceBox::command(int narg, char **arg)
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double xprd_stop = set[0].hi_stop - set[0].lo_stop;
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double xprd_stop = set[0].hi_stop - set[0].lo_stop;
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double yprd_stop = set[0].hi_stop - set[0].lo_stop;
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double yprd_stop = set[0].hi_stop - set[0].lo_stop;
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double zprd_stop = set[0].hi_stop - set[0].lo_stop;
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if (set[3].tilt_stop < -0.5*yprd_stop || set[3].tilt_stop > 0.5*yprd_stop ||
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if (set[3].tilt_stop < -0.5*yprd_stop || set[3].tilt_stop > 0.5*yprd_stop ||
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set[4].tilt_stop < -0.5*xprd_stop || set[4].tilt_stop > 0.5*xprd_stop ||
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set[4].tilt_stop < -0.5*xprd_stop || set[4].tilt_stop > 0.5*xprd_stop ||
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@ -329,7 +329,7 @@ void Set::set(int keyword)
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void Set::setrandom(int keyword)
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void Set::setrandom(int keyword)
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{
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{
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int i,j;
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int i;
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if (keyword == DIPOLE_RANDOM) atom->check_dipole();
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if (keyword == DIPOLE_RANDOM) atom->check_dipole();
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